Publications by the researcher in collaboration with David Dubbeldam (14)

2024

  1. Effect of water loading on the stability of pristine and defective UiO-66

    Journal of Materials Chemistry A, Vol. 12, Núm. 37, pp. 25233-25243

  2. Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

    The journal of physical chemistry. B, Vol. 128, Núm. 39, pp. 9619-9629

  3. RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

    Journal of Chemical Physics, Vol. 161, Núm. 11

  4. The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

    Separation and Purification Technology, Vol. 339

2023

  1. Evaluation of ZIF-8 flexible force fields for structural and mechanical properties

    Microporous and Mesoporous Materials, Vol. 348

  2. RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

    Molecular Simulation, Vol. 49, Núm. 9, pp. 893-953

2021

  1. Modifying the hydrophobic nature of MAF-6

    Separation and Purification Technology, Vol. 277

  2. New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 8, pp. 3752-3757

2019

  1. Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

    Advanced Theory and Simulations, Vol. 2, Núm. 11

  2. Improving Ammonia Production Using Zeolites

    Journal of Physical Chemistry C, Vol. 123, Núm. 30, pp. 18475-18481

2018

  1. Diffusion Patterns in Zeolite MFI: The Cation Effect

    Journal of Physical Chemistry C, Vol. 122, Núm. 51, pp. 29274-29284

  2. iRASPA: GPU-accelerated visualization software for materials scientists

    Molecular Simulation, Vol. 44, Núm. 8, pp. 653-676

2016

  1. Aqueous Solutions of Ionic Liquids: Microscopic Assembly

    ChemPhysChem, Vol. 17, Núm. 3, pp. 380-386

2015

  1. Enantioselective adsorption in zeolites and metal-organic frameworks

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY